Molecule card · MolClass #33061
17516967
17516967: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17516967Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33061
- InChIKey
- WSJIXYHTQQHLRW-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(c1ccccc1)c3nc(nc(O)c23)C(F)(F)F
- Standard InChI
- InChI=1S/C13H9F3N4O/c1-7-9-10(17-12(13(14,15)16)18-11(9)21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,18,21)
- Stored Murcko scaffold
- n1cnc2c(c1)cnn2-c3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.471
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 17516967